Getting started

Dependencies

All required and optional dependencies can be found in pyproject.toml.

Installation

The latest stable release of janus-core, including its dependencies, can be installed from PyPI by running:

python3 -m pip install janus-core

To get all the latest changes, janus-core can also be installed from GitHub:

python3 -m pip install git+https://github.com/stfc/janus-core.git

By default, no machine learnt interatomic potentials (MLIPs) will be installed. These can be installed manually, or as extras with janus-core.

For example, to install MACE, CHGNet, and SevenNet, run:

python3 -m pip install janus-core[chgnet,sevennet]

Warning

We are unable to support for automatic installation of all combinations of MLIPs, or MLIPs on all platforms. Please refer to the installation documentation for more details.

To install all MLIPs and features currently compatible with MACE, run:

python3 -m pip install janus-core[all]

Currently supported MLIP extras are:

• alignn: ALIGNN (alignn)

• chgnet: CHGNet (chgnet)

• mace: MACE (mace, mace_mp, mace_off, mace_omol)

• m3gnet: M3GNet (m3gnet)

• sevenn: SevenNet (sevennet)

• nequip: NequIP (nequip)

• dpa3: DPA3 (dpa3)

• orb: Orb (orb)

• mattersim: MatterSim (mattersim)

• grace: GRACE (grace)

• fairchem-1: eqV2 DeNS/eSEN (esen, equiformer)

• fairchem-2: UMA (uma)

• pet-mad: PET-MAD (pet_mad)

The labels in brackets are the corresponding architecture parameters (arch) that should be set to use these models.

Note

orb, mattersim, pet-mad, alignn, and m3gnet are not currently compatible with Windows natively, but can be installed and run via Windows Subsystem for Linux.

Note

fairchem-1 requires on additional build-time dependencies, which can be installed via:

python -m pip install 'fairchem-core[torch-extras]==1.10.0'

or:

uv pip install 'fairchem-core[torch-extras]==1.10.0' --no-build-isolation

Additional features can also be enabled as extras:

• d3: DFTD3

• visualise: WEAS Widget

• plumed: PLUMED

Note

PLUMED requires further installation steps, described in the installation documentation.

extras are also listed in pyproject.toml under [project.optional-dependencies].